6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

C28H36Br2O3 — CID 56952343

IUPAC6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)(C)c1cc(CCCBr)c2c(c1)C1Oc3c(CCCBr)cc(C(C)(C)C)cc3C(O2)O1
InChIInChI=1S/C28H36Br2O3/c1-27(2,3)19-13-17(9-7-11-29)23-21(15-19)25-32-24-18(10-8-12-30)14-20(28(4,5)6)16-22(24)26(31-23)33-25/h13-16,25-26H,7-12H2,1-6H3
InChIKeyKVWKQXQAZKWEKB-UHFFFAOYSA-N
MW580.40 g/mol
LogP8.44
Rot. Bonds6

About 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene

6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (PubChem CID 56952343) has the molecular formula C28H36Br2O3 and a molecular weight of 580.40 g/mol. Its IUPAC name is 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.

Molecular Properties

Compound Name6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
PubChem CID56952343
Molecular FormulaC28H36Br2O3
Molecular Weight580.40 g/mol
Exact Mass578.10
IUPAC Name6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene
SMILESCC(C)(C)c1cc(CCCBr)c2c(c1)C1Oc3c(CCCBr)cc(C(C)(C)C)cc3C(O2)O1
InChIInChI=1S/C28H36Br2O3/c1-27(2,3)19-13-17(9-7-11-29)23-21(15-19)25-32-24-18(10-8-12-30)14-20(28(4,5)6)16-22(24)26(31-23)33-25/h13-16,25-26H,7-12H2,1-6H3
InChIKeyKVWKQXQAZKWEKB-UHFFFAOYSA-N
XLogP8.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.40
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The IUPAC name of 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene (CID 56952343) is 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene.
What is the SMILES notation for 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The canonical SMILES for 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is CC(C)(C)c1cc(CCCBr)c2c(c1)C1Oc3c(CCCBr)cc(C(C)(C)C)cc3C(O2)O1.
What is the InChIKey of 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
The InChIKey is KVWKQXQAZKWEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36Br2O3/c1-27(2,3)19-13-17(9-7-11-29)23-21(15-19)25-32-24-18(10-8-12-30)14-20(28(4,5)6)16-22(24)26(31-23)33-25/h13-16,25-26H,7-12H2,1-6H3.
What are the key properties of 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene?
6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene has a molecular weight of 580.40 g/mol, XLogP of 8.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-bis(3-bromopropyl)-4,12-ditert-butyl-8,16,17-trioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaene is sourced from PubChem (CID 56952343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).